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体内药物发现与设计理论方法 2016 最新书籍
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书名In silico drug discovery and design theory methods 作者Claudio N. Cavasotto 页数539 出版社 CRC Press International Standard Book Number-13: 978-1-4822-1785-8 (eBook - PDF) 目录 Preface..................................................................................................................... vii Editor........................................................................................................................xi Contributors.......................................................................................................... xiii Section I Theory, Methods, and Applications 1. The Physical Basis of Ligand Binding........................................................3 Thomas Simonson 2. Force-Field Representation of Biomolecular Systems...........................45 Meagan C. Small and Alexander D. MacKerell, Jr. 3. Library Design, Chemical Space, and Drug Likeness...........................79 Hugo O. Villar 4. Ligand-Based Drug Discovery and Design.............................................99 álvaro Cortés-Cabrera, Pedro A. Sánchez Murcia, Antonio Morreale, and Federico Gago 5. Pharmacophore Modeling and Pharmacophore-Based Virtual Screening....................................................................................................... 123 Muhammad Akram, Teresa Kaserer, and Daniela Schuster 6. Protein–Ligand Docking: From Basic Principles to Advanced Applications.................................................................................................. 155 Christoph A. Sotriffer 7. Protein–Ligand Docking: Virtual Screening and Applications to Drug Discovery....................................................................................... 189 Antonella Ciancetta and Stefano Moro 8. Protein Structure Modeling in Drug Design........................................ 215 Damián Palomba and Claudio N. Cavasotto 9. Implicit Solvation Methods in the Study of Ligand–Protein Interactions................................................................................................... 249 William Zamora, Josep M. Campanera, and F. Javier LuqueSection II Advanced Techniques 10. Toward Complete Cellular Pocketomes and Predictive Polypharmacology.......................................................................................277 Ruben A. Abagyan and Bryn Taylor 11. MM-GB/SA Rescoring of Docking Poses: Tricks of the Trade.......... 293 Cristiano R. W. Guimarães 12. Free Energy Calculations of Ligand–Protein Binding......................... 313 Rainer Bomblies, Manuel Luitz, and Martin Zacharias 13. Molecular Mechanics/Coarse-Grained Simulations as a Structural Prediction Tool for GPCRs/Ligand Complexes................. 337 Francesco Musiani, Alejandro Giorgetti, and Paolo Carloni 14. Fragment-Based Methods in Drug Design............................................353 Márton Vass, Gergely Makara, and György Miklós Keseru˝ Section III Challenges 15. Role of Water Molecules and Hydration Properties in Modeling Ligand–Protein Interaction and Drug Design...................................... 393 Alfonso T. García-Sosa 16. How Protein Flexibility Can Influence Docking/Scoring Simulations................................................................................................... 411 Pietro Cozzini, Luca Dellafiora, Tiziana Ginex, and Francesca Spyrakis 17. In Silico Approaches Assisting the Rational Design of Low Molecular Weight Protein–Protein Interaction Modulators.............. 441 Bruno O. Villoutreix, Melaine A. Kuenemann, David Lagorce, Olivier Sperandio, and Maria A. Miteva 18. Incorporating Binding Kinetics in Drug Design..................................483 Chung F. Wong Index......................................................................................................................505  QQ截图20160423095443.jpg [ Last edited by 雷光月 on 2016-4-24 at 11:07 ] |
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2016-04-23 09:51:07, 28.63 M
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